Basic information
- Standard SMILES
CCCc1ccc(Br)cc1- InChIKey
NUPWGLKBGVNSJX-UHFFFAOYSA-N- Molecular formula
- C9H11Br
- Average molar mass
- 199.09 g/mol
- Monoisotopic mass
- 198.00441245
Names & identifiers
- Preferred name
- 1-Bromo-4-propylbenzene
- IUPAC
- 1-bromo-4-propylbenzene
- English name
- 1-Bromo-4-propylbenzene
- Molecular formula
- C9H11Br
- Molecular weight
- 199.09
Names & synonyms
1-Bromo-4-propylbenzene588-93-2DTXSID80207530NSC 97222RefChem:430672DTXCID30130021454-790-0628-684-11-bromo-4-n-propylbenzene4-bromo-n-propylbenzene1-bromo-4-propyl-benzene4-BROMO PROPYLBENZENE
Show more names
1-Bromo-4-propyL4-broMidewascuMenePropyl bromobenzeneP-BROMOPROPYLBENZENE1-Bromo-4-propylbenz1-Brom-4-propylbenzol4-propyl bromobenzene4-Propylphenyl bromide4-broMo-propoylbenzene
MFCD000124564-n-propylbromobenzenep-bromo-n-propylbenzene1 -bromo-4-propylbenzeneSCHEMBL415439EN300-65440Z299596168Benzene, 1-bromo-4-propyl-
Database identifiers
- CAS
588-93-2- PubChem CID
- 136374
- DTXSID
DTXSID80207530- EC Number
- 454-790-0、628-684-1
- Nikkaji
- J94.989B
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 82.7
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- -41.4 °C · -41.4°C
- Boiling point
- 225 °C · 225 °C(lit.)
- Density
- 1.286 g/mL · 1.286 g/mL at 25 °C(lit.)
- vapor pressure
- 4.7 Pa · 4.7Pa at 25℃
- refractive index
- 20 · n20/D 1.537(lit.)
- Flash point
- 203 °F · 203 °F
- storage temp.
- Inert atmosphere,Room Temperature
- form
- Liquid
- color
- Clear colorless to slightly yellow
- Specific Gravity
- 1.286 · 1.286
- Water Solubility
- 2.867 mg/L · 2.867mg/L at 20℃
- InChI
- InChI=1S/C9H11Br/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,2-3H2,1H3
- InChIKey
- NUPWGLKBGVNSJX-UHFFFAOYSA-N
- SMILES
- C1(Br)=CC=C(CCC)C=C1
- LogP
- 4.9 at · 4.9 at 25℃
- CAS DataBase Reference
- 588 · 588-93-2(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS09
- Signal word
- Danger
- Hazard statements
- 315 · H315-H318-H410
- Precautionary statements
- 264 · P264-P273-P280-P302+P352-P305+P351+P338-P332+P313
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HS Code
- 29036990 · 29036990
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 1 Aquatic · Aquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Irrit. 2
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
Regulatory InformationStatus: Active Update: 11-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/22816
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29036990
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS09
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-37/39
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H318-H410
- REACH Registrations
- Active
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Irrit. 2
- Precautionary statements
- P264-P273-P280-P302+P352-P305+P351+P338-P332+P313
Chemistry & industry
Applications
Description1-Bromo-4-propylbenzene is an aliphatic hydrocarbon compound containing a bromine functional group in its structure. This feature is crucial for its role in chemical reactions for synthesising other complex structures. 1-Bromo-4-propylbenzene can be used to prepare cyclopalladium catalysts.
UsesIntermediates of Liquid Crystals
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Related reactions
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